GENERAL INFO

Title: 000210980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H25NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1171.22755406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0165 2.6740 0.5149 3.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1592 -151.5428 -166.9252 -2.0246 1.3894 5.5011

JOB |

Energies

Energy Value Units
SCF Done: -1171.22747072 Eh
Zero-point correction 0.432089 Eh
Thermal correction to Energy 0.457456 Eh
Thermal correction to Enthalpy 0.458400 Eh
Thermal correction to Gibbs Free Energy 0.371892 Eh
Sum of electronic and zero-point Energies -1170.795382 Eh
Sum of electronic and thermal Energies -1170.770015 Eh
Sum of electronic and thermal Enthalpies -1170.769070 Eh
Sum of electronic and thermal Free Energies -1170.855579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0285 2.6569 0.5574 3.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7401 -151.6422 -166.9365 -2.5175 1.6903 5.2237

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